7AGB

Protease Sapp1p from Candida parapsilosis in complex with KB70

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-26
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 62 2 2
Unit cell lengths	172.021, 172.021, 252.692
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.580 - 1.700
R-factor	0.1797
Rwork	0.179
R-free	0.19720
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3fv3
RMSD bond length	0.013
RMSD bond angle	1.669
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.750
High resolution limit [Å]	1.700	1.700
Rmerge	0.094	1.610
Rmeas	0.098	1.670
Number of reflections	234657	15854
<I/σ(I)>	19.7	1.85
Completeness [%]	98.3	90.9
Redundancy	14.5	13.5
CC(1/2)	1.000	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	100-fold molar inhibitor excess, Cpr=20mg/ml; drops: 0.002ml protein + 0.001ml reservoir; reservoir: 0.1M MES pH 6.5, 30% v/v PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 292K